Information card for entry 1543952

Structure parameters

• Formula: C43 H31 Cl6 Ir N5 O5 P
• Calculated formula: C43 H31 Cl6 Ir N5 O5 P
• SMILES: [Ir]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([n]3cc(N(=O)=O)ccc3c3ccccc13)([n]1cc(N(=O)=O)ccc1c1ccccc21)N=C=O.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Syntheses, structures and properties of cyclometalated iridium(III) complexes based on 2-phenyl-5-nitropyridyl and different strong-field ancillary ligands
• Authors of publication: Rui Zhao; Feng-Ling Wang; Gao Liu; Xuan Shen; Xin Wang; Ting Yang; Zhao Qiu; Ying-Jie Zhang; Su Jing; Yan Xu; Dun-Ru Zhu
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2014
• Pages of publication: 372 - 378
• a: 11.823 ± 0.003 Å
• b: 12.656 ± 0.003 Å
• c: 17.343 ± 0.004 Å
• α: 85.868 ± 0.003°
• β: 74.196 ± 0.003°
• γ: 65.607 ± 0.003°
• Cell volume: 2271.7 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No